[[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite

C20H20ClN2O5S- — CID 174693985

IUPAC[[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite
SMILESCC(CC(C(=O)O)n1ccc2c(NCOS(=O)[O-])cccc21)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O5S/c1-13(14-5-7-15(21)8-6-14)11-19(20(24)25)23-10-9-16-17(3-2-4-18(16)23)22-12-28-29(26)27/h2-10,13,19,22H,11-12H2,1H3,(H,24,25)(H,26,27)/p-1
InChIKeyNXQJVTACNXPCAZ-UHFFFAOYSA-M
MW435.91 g/mol
LogP4.29
Rot. Bonds9

About [[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite

[[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite (PubChem CID 174693985) has the molecular formula C20H20ClN2O5S- and a molecular weight of 435.91 g/mol. Its IUPAC name is [[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite.

Molecular Properties

Compound Name[[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite
PubChem CID174693985
Molecular FormulaC20H20ClN2O5S-
Molecular Weight435.91 g/mol
Exact Mass435.08
IUPAC Name[[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite
SMILESCC(CC(C(=O)O)n1ccc2c(NCOS(=O)[O-])cccc21)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O5S/c1-13(14-5-7-15(21)8-6-14)11-19(20(24)25)23-10-9-16-17(3-2-4-18(16)23)22-12-28-29(26)27/h2-10,13,19,22H,11-12H2,1H3,(H,24,25)(H,26,27)/p-1
InChIKeyNXQJVTACNXPCAZ-UHFFFAOYSA-M
XLogP4.29
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-(1-propan-2-ylindol-4-yl)propanamide
CID 71706625
methyl 2-(4-chlorophenyl)-2-(4-formylindol-1-yl)acetate
CID 86705047
(2R)-2-[5-[[(2S)-2-(4-chlorophenyl)propanoyl]amino]-1-oxoisoquinolin-2-yl]-3-methylbutanoic acid
CID 59515709
[4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane
CID 121259334
5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid
CID 151214725
3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid
CID 175299635
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
CID 58973983
ethane;4-ethyl-1-propan-2-ylindole
CID 176558224
2-[4-(2-methylpropanoylamino)indol-1-yl]acetic acid
CID 154846912
methyl 2-(4-fluoroindol-1-yl)propanoate
CID 59466070
2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]-N-(1-propan-2-ylindol-4-yl)acetamide
CID 56761363

Frequently Asked Questions

What is the IUPAC name of [[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite?
The IUPAC name of [[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite (CID 174693985) is [[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite.
What is the SMILES notation for [[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite?
The canonical SMILES for [[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite is CC(CC(C(=O)O)n1ccc2c(NCOS(=O)[O-])cccc21)c1ccc(Cl)cc1.
What is the InChIKey of [[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite?
The InChIKey is NXQJVTACNXPCAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21ClN2O5S/c1-13(14-5-7-15(21)8-6-14)11-19(20(24)25)23-10-9-16-17(3-2-4-18(16)23)22-12-28-29(26)27/h2-10,13,19,22H,11-12H2,1H3,(H,24,25)(H,26,27)/p-1.
What are the key properties of [[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite?
[[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite has a molecular weight of 435.91 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[1-carboxy-3-(4-chlorophenyl)butyl]indol-4-yl]amino]methyl sulfite is sourced from PubChem (CID 174693985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).